============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 4 1.000 24.149 10.030 32.482 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a94F1 ARG 1 HA 0.01 -0.03 0.20 -0.75 4.34 3.77 1a94F1 ARG 1 HB2 0.01 -0.04 0.04 -0.04 1.90 1.88 1a94F1 ARG 1 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1a94F1 ARG 1 HG2 0.01 0.00 0.04 -0.04 1.67 1.69 1a94F1 ARG 1 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 1a94F1 ARG 1 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 1a94F1 ARG 1 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1a94F1 VAL 2 H 0.03 0.21 0.07 -0.55 8.24 8.00 1a94F1 VAL 2 HA 0.04 0.16 1.00 -0.75 4.13 4.57 1a94F1 VAL 2 HB 0.04 0.01 0.15 -0.04 2.12 2.28 1a94F1 VAL 2 HG13 0.07 -0.04 -0.05 -0.04 0.97 0.90 1a94F1 VAL 2 HG23 0.02 0.00 -0.15 -0.04 0.95 0.78 1a94F1 LEU 3 H 0.05 0.17 0.04 -0.55 8.37 8.08 1a94F1 LEU 3 HA 0.04 0.41 1.26 -0.75 4.35 5.31 1a94F1 LEU 3 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1a94F1 LEU 3 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 1a94F1 LEU 3 HG 0.02 -0.04 -0.79 -0.04 1.64 0.79 1a94F1 LEU 3 HD13 0.01 0.01 -0.13 -0.04 0.93 0.78 1a94F1 LEU 3 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 1a94F1 PHE 4 H 0.19 0.11 -0.32 -0.55 8.34 7.76 1a94F1 PHE 4 HA 0.00 0.02 0.40 -0.75 4.62 4.28 1a94F1 PHE 4 HB2 0.00 -0.01 0.06 -0.04 3.15 3.16 1a94F1 PHE 4 HB3 0.00 0.01 0.06 -0.04 3.06 3.09 1a94F1 PHE 4 HD2 0.00 0.01 -0.07 -0.04 7.28 7.18 1a94F1 PHE 4 HE2 0.00 -0.00 -0.09 -0.04 7.38 7.25 1a94F1 PHE 4 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 1a94F1 GLU 5 H -0.65 0.20 0.21 -0.55 8.60 7.81 1a94F1 GLU 5 HA -0.58 0.03 0.37 -0.75 4.29 3.35 1a94F1 GLU 5 HB2 -0.17 -0.02 0.13 -0.04 2.09 1.99 1a94F1 GLU 5 HB3 -0.17 0.19 -0.28 -0.04 1.99 1.69 1a94F1 GLU 5 HG2 -0.10 0.01 -0.04 -0.04 2.34 2.17 1a94F1 GLU 5 HG3 -0.16 -0.05 -0.00 -0.04 2.34 2.09 1a94F1 ALA 6 H -0.29 0.27 0.03 -0.55 8.40 7.87 1a94F1 ALA 6 HA -0.14 0.12 0.25 -0.75 4.34 3.82 1a94F1 ALA 6 HB3 -0.12 0.06 -0.03 -0.04 1.41 1.28